1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one

C13H17BrFNO — CID 116556409

IUPAC1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
SMILESCC(C)NCCC(=O)Cc1cc(F)ccc1Br
InChIInChI=1S/C13H17BrFNO/c1-9(2)16-6-5-12(17)8-10-7-11(15)3-4-13(10)14/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyGPNIDKFCDYBEMS-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.09
Rot. Bonds6

About 1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one

1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one (PubChem CID 116556409) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
PubChem CID116556409
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
SMILESCC(C)NCCC(=O)Cc1cc(F)ccc1Br
InChIInChI=1S/C13H17BrFNO/c1-9(2)16-6-5-12(17)8-10-7-11(15)3-4-13(10)14/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyGPNIDKFCDYBEMS-UHFFFAOYSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556389
1-(2-bromo-5-fluorophenyl)-3-chloropropan-2-one
CID 118843600
1-(5-fluoro-2-methylphenyl)-3-(propan-2-ylamino)propan-2-one
CID 105376529
1-(2-bromophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558152
1-(5-fluoro-2-methylphenyl)-5-(methylamino)pentan-2-one
CID 105376531
4-(ethylamino)-1-(5-fluoro-2-methylphenyl)butan-2-one
CID 105376564
1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105090125
N-[2-(2-bromo-5-fluorophenyl)ethyl]acetamide
CID 66717796
1-(2-bromo-5-fluorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 62621730
2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide
CID 54902468
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloropropanamide
CID 61017025
(2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid
CID 120526889

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one (CID 116556409) is 1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one is CC(C)NCCC(=O)Cc1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
The InChIKey is GPNIDKFCDYBEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-9(2)16-6-5-12(17)8-10-7-11(15)3-4-13(10)14/h3-4,7,9,16H,5-6,8H2,1-2H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one has a molecular weight of 302.19 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one is sourced from PubChem (CID 116556409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).